CID 87288510

Nagg

Structural Information

Molecular Formula
C12H20N4O6
SMILES
CC(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)O
InChI
InChI=1S/C12H20N4O6/c1-6(17)15-7(2-4-9(13)18)11(20)16-8(12(21)22)3-5-10(14)19/h7-8H,2-5H2,1H3,(H2,13,18)(H2,14,19)(H,15,17)(H,16,20)(H,21,22)/t7-,8-/m0/s1
InChIKey
KKQQDQHEOLWKFV-YUMQZZPRSA-N
Compound name
(2S)-2-[[(2S)-2-acetamido-5-amino-5-oxopentanoyl]amino]-5-amino-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

7
Patents

316.13828 Da
Monoisotopic Mass

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.14556 173.0
[M+Na]+ 339.12750 173.2
[M-H]- 315.13100 170.0
[M+NH4]+ 334.17210 183.5
[M+K]+ 355.10144 174.7
[M+H-H2O]+ 299.13554 165.2
[M+HCOO]- 361.13648 173.7
[M+CH3COO]- 375.15213 216.4
[M+Na-2H]- 337.11295 167.0
[M]+ 316.13773 169.5
[M]- 316.13883 169.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe